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https://github.com/pfloos/quack
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numgrid is workin
This commit is contained in:
parent
ddb940de48
commit
e3af2bb0aa
54
input/basis
54
input/basis
@ -1,30 +1,38 @@
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1 6
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1 6
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S 8
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S 8
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1 2940.0000000 0.0006800
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1 1469.0000000 0.0007660
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2 441.2000000 0.0052360
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2 220.5000000 0.0058920
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3 100.5000000 0.0266060
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3 50.2600000 0.0296710
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4 28.4300000 0.0999930
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4 14.2400000 0.1091800
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5 9.1690000 0.2697020
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5 4.5810000 0.2827890
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6 3.1960000 0.4514690
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6 1.5800000 0.4531230
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7 1.1590000 0.2950740
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7 0.5640000 0.2747740
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8 0.1811000 0.0125870
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8 0.0734500 0.0097510
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S 8
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S 8
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1 2940.0000000 -0.0001230
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1 1469.0000000 -0.0001200
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2 441.2000000 -0.0009660
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2 220.5000000 -0.0009230
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3 100.5000000 -0.0048310
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3 50.2600000 -0.0046890
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4 28.4300000 -0.0193140
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4 14.2400000 -0.0176820
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5 9.1690000 -0.0532800
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5 4.5810000 -0.0489020
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6 3.1960000 -0.1207230
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6 1.5800000 -0.0960090
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7 1.1590000 -0.1334350
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7 0.5640000 -0.1363800
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8 0.1811000 0.5307670
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8 0.0734500 0.5751020
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S 1
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S 1
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1 0.0589000 1.0000000
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1 0.0280500 1.0000000
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P 3
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P 3
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1 3.6190000 0.0291110
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1 1.5340000 0.0227840
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2 0.7110000 0.1693650
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2 0.2749000 0.1391070
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3 0.1951000 0.5134580
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3 0.0736200 0.5003750
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P 1
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P 1
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1 0.0601800 1.0000000
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1 0.0240300 1.0000000
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D 1
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D 1
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1 0.2380000 1.0000000
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1 0.1239000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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@ -15,7 +15,7 @@
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RVWN5
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1 RVWN5
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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2
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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2
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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# nAt nEla nElb nCore nRyd
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1 2 2 0 0
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2 2 2 0 0
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# Znuc x y z
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# Znuc x y z
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Be 0.0 0.0 0.0
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Li 0. 0. 0.
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H 0. 0. 3.099
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@ -1,3 +1,4 @@
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1
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2
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Be 0.0000000000 0.0000000000 0.0000000000
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Li 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 1.6399202947
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54
input/weight
54
input/weight
@ -1,30 +1,38 @@
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1 6
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1 6
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S 8
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S 8
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1 2940.0000000 0.0006800
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1 1469.0000000 0.0007660
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2 441.2000000 0.0052360
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2 220.5000000 0.0058920
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3 100.5000000 0.0266060
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3 50.2600000 0.0296710
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4 28.4300000 0.0999930
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4 14.2400000 0.1091800
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5 9.1690000 0.2697020
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5 4.5810000 0.2827890
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6 3.1960000 0.4514690
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6 1.5800000 0.4531230
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7 1.1590000 0.2950740
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7 0.5640000 0.2747740
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8 0.1811000 0.0125870
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8 0.0734500 0.0097510
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S 8
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S 8
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1 2940.0000000 -0.0001230
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1 1469.0000000 -0.0001200
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2 441.2000000 -0.0009660
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2 220.5000000 -0.0009230
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3 100.5000000 -0.0048310
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3 50.2600000 -0.0046890
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4 28.4300000 -0.0193140
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4 14.2400000 -0.0176820
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5 9.1690000 -0.0532800
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5 4.5810000 -0.0489020
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6 3.1960000 -0.1207230
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6 1.5800000 -0.0960090
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7 1.1590000 -0.1334350
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7 0.5640000 -0.1363800
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8 0.1811000 0.5307670
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8 0.0734500 0.5751020
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S 1
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S 1
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1 0.0589000 1.0000000
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1 0.0280500 1.0000000
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P 3
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P 3
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1 3.6190000 0.0291110
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1 1.5340000 0.0227840
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2 0.7110000 0.1693650
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2 0.2749000 0.1391070
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3 0.1951000 0.5134580
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3 0.0736200 0.5003750
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P 1
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P 1
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1 0.0601800 1.0000000
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1 0.0240300 1.0000000
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D 1
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D 1
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1 0.2380000 1.0000000
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1 0.1239000 1.0000000
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2 3
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S 3
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.1220000 1.0000000
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P 1
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1 0.7270000 1.0000000
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@ -30,6 +30,7 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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! Local variables
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! Local variables
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logical :: dump_grid = .false.
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integer :: iNuc
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integer :: iNuc
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integer :: iG
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integer :: iG
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@ -66,8 +67,8 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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num_points = numgrid_get_num_grid_points(context)
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num_points = numgrid_get_num_grid_points(context)
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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call numgrid_get_grid(context,nNuc,center_index,rNuc(:,1),rNuc(:,2),rNuc(:,3),int(ZNuc(:)), &
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root(1,iG+1:num_points),root(2,iG+1:num_points),root(3,iG+1:num_points), &
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root(1,iG+1:iG+num_points),root(2,iG+1:iG+num_points),root(3,iG+1:iG+num_points), &
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weight(iG+1:num_points))
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weight(iG+1:iG+num_points))
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iG = iG + num_points
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iG = iG + num_points
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@ -81,13 +82,17 @@ subroutine build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,
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! Print grid
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! Print grid
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write(*,*) ' ***********************'
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if(dump_grid) then
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write(*,*) ' *** QUADRATURE GRID ***'
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write(*,*) ' ***********************'
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write(*,*) ' ***********************'
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write(*,'(A10,3X,3A15)') 'Grid point','X','Y','Z'
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write(*,*) ' *** QUADRATURE GRID ***'
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do iG=1,nGrid
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write(*,*) ' ***********************'
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write(*,'(I10,3X,4F15.10)') iG,weight(iG),root(:,iG)
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write(*,'(A10,3X,3A15)') 'Grid point','X','Y','Z'
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end do
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do iG=1,nGrid
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write(*,*)
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write(*,'(I10,3X,4F15.10)') iG,weight(iG),root(:,iG)
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end do
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write(*,*)
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end if
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end subroutine build_grid
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end subroutine build_grid
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@ -134,17 +134,17 @@ program eDFT
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! Construct quadrature grid
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! Construct quadrature grid
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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call read_grid(SGn,radial_precision,nRad,nAng,nGrid)
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nGrid = nRad*nAng
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! nGrid = nRad*nAng
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! call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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call allocate_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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! radial_precision,nRad,nAng,nGrid)
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radial_precision,nRad,nAng,nGrid)
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allocate(root(ncart,nGrid),weight(nGrid))
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allocate(root(ncart,nGrid),weight(nGrid))
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call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! call quadrature_grid(nRad,nAng,nGrid,root,weight)
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! call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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call build_grid(nNuc,ZNuc,rNuc,nShell,TotAngMomShell,ExpShell,max_ang_mom,min_exponent,max_exponent, &
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! radial_precision,nRad,nAng,nGrid,weight,root)
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radial_precision,nRad,nAng,nGrid,weight,root)
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Calculate AO values at grid points
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! Calculate AO values at grid points
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